Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/JOH-UNI-50ce7ec3
Hi @JSPEN,
I’ve taken a look in the CSD and the indications are that a sufonyl substituent on an anilide nitrogen will ‘invert’ the trans/cis geometrical preference (in an analogous manner to a methyl substituent). Here’s a histogram of torsions (I’ve used absolute values of the torsions and required R-factor < 0.05):
The value of abs(TOR1) is typically close to 0° for a secondary anilide such as ADA-UCB-6c2cb422-1. The WOGWEV structure follows the trend in the data. The two structures that go against the trend are HAPCIN and HAPCOT and each of these has an acyl substituent on the amide carbonyl carbon. There may be an interaction between sulfonyl oxygen and carbonyl carbon that causes these structures to buck the trend observed in the histogram.